GPU-accelerated molecular dynamics simulation of solid covalent crystals

Abstract

Graphics processing unit (GPU) is becoming a powerful computational tool in science and engineering. In this paper, different from previous molecular dynamics (MD) simulation with pair potentials and many-body potentials, two MD simulation algorithms implemented on a single GPU are presented to describe a special category of many-body potentials – bond order potentials used frequently in solid covalent materials, such as the Tersoff potentials for silicon crystals. The simulation results reveal that the performance of GPU implementations is apparently superior to their CPU counterpart. Furthermore, the proposed algorithms are generalised, transferable and scalable, and can be extended to the simulations with general many-body interactions such as Stillinger–Weber potential and so on.

Keywords:

• graphics processing unit
• molecular dynamics simulation
• bond order potentials
• many-body
• covalent crystal

Acknowledgements

This study is financially supported by National Natural Science Foundation of China under the Grant Nos. 20490201 and 20221603, the CAS under the Grant Nos. KJCX-SW-L08 and KJCX2-YW-362, and the Ministry of Science and Technology under the grant 2007DFA41320. The authors thank Dr Feiguo Chen, Dr Chenxiang Li, Dr Wenlai Huang, Dr Guofei Shen, Mr Ji Xu, Dr Peng Wang, Prof. Jinghai Li and Prof. Aibing Yu of The University of New South Wales for illuminative discussions and valuable help.